3-(diethylcarbamoyl)benzoic acid

3-(diethylcarbamoyl)benzoic acid

CAS: 72236-23-8

Formula: C12H15NO3

SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(O)=O

IUPAC: 3-(diethylcarbamoyl)benzoic acid

InChI: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)

Composition: C (65.14%), H (6.83%), N (6.33%), O (21.69%)

Molar Mass: 221.256

Atom Count: 31

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	221.105193347
Formal Charge	0
FSP3	0.33
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	PXXLQQDIFVPNMP-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	61.68
Topological Polar Surface Area	57.61
Polarizability	22.87
Ring Count	1
Rotatable Bond Count	4

Suppliers

Molnova Chemicals

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Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<4 Days	72236-23-8		$38.22-$385.83$38.22$53.05$75.81$173.00$265.58$385.83